MMsINC Database Search


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MMsINC code: MMs00928114

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1)C

InChI:

InChI=1/C20H14ClN3O2/c1-12-4-9-15(16(21)11-12)19(25)23-14-7-5-13(6-8-14)20-24-18-17(26-20)3-2-10-22-18/h2-11H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.968 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -8.33023	SlogP: 5.10392	Reactive groups: 0

Topological Properties
Globularity: 0.00739938	Sterimol/B1: 2.32926	Sterimol/B2: 3.35262	Sterimol/B3: 4.12594
Sterimol/B4: 4.83822	Sterimol/L: 20.928

Surface and Volume Properties
Accessible surface: 615.206	Positive charged surface: 334.462	Negative charged surface: 280.745	Volume: 329.375
Hydrophobic surface: 524.789	Hydrophilic surface: 90.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.